Ab initio calculation of pentacene-PbSe hybrid interface for photovoltaic applications.

Abstract

We perform density functional theory (DFT) quantum chemical calculations for the pentacene-PbSe hybrid interface at both molecular and crystal levels. At the interface, the parallel orientation of pentacene on the PbSe surface is found to be the most favorable, analogous to a pentacene-gold interface. The molecule-surface distance and the value of charge… (More)
DOI: 10.1039/c6cp01563h

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Cite this paper

@article{ROY2016AbIC, title={Ab initio calculation of pentacene-PbSe hybrid interface for photovoltaic applications.}, author={PH. ROY and Thao Nguyen}, journal={Physical chemistry chemical physics : PCCP}, year={2016}, volume={18 27}, pages={18209-18} }